基团染色指数用于酯类化合物折射率的QSPR研究

Group dyeing index for QSPR study of refractive indexes of esters

定义原子特征值δi,由δi建构基团染色指数mL,运用定量结构-性质相关技术研究51种酯类化合物分子的折射率与分子结构间的定量关系.通过多元回归方法,建立mL与折射率的定量结构-性质相关模型.对酯类化合物折射率的预测结果表明,预测值与实验值基本吻合,平均相对误差为0·30%,表明模型具有很好的稳定性和预测功能.

The atomic characteristic value δi was defined in the molecular topological theory, the group dyeing index ^mL was set up. The relationship between the refractive index and molecular structure of 51 esters was examined by using quantitative structure-property relationship technique. Reasonable molecular modeling equations were achieved by multiple regression for the prediction of the refractive index of esters. The calculated results show that the imputed refractive indexes of esters is in good agreement with the experimental data, with mean relative deviation being 0. 30%. The stability and prediction of the models based on the group dyeing index are quite satisfactory .